2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid

C27H29N3O4 — CID 67858747

IUPAC2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
SMILESNN=Cc1ccc(CCCCC(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O4/c28-29-19-21-15-13-20(14-16-21)7-4-5-12-26(31)30-25(27(32)33)18-22-8-6-11-24(17-22)34-23-9-2-1-3-10-23/h1-3,6,8-11,13-17,19,25H,4-5,7,12,18,28H2,(H,30,31)(H,32,33)
InChIKeyVRMANWQCLYNQAA-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.30
Rot. Bonds12

About 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid

2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 67858747) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID67858747
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
SMILESNN=Cc1ccc(CCCCC(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O4/c28-29-19-21-15-13-20(14-16-21)7-4-5-12-26(31)30-25(27(32)33)18-22-8-6-11-24(17-22)34-23-9-2-1-3-10-23/h1-3,6,8-11,13-17,19,25H,4-5,7,12,18,28H2,(H,30,31)(H,32,33)
InChIKeyVRMANWQCLYNQAA-UHFFFAOYSA-N
XLogP4.30
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
CID 70074078
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
CID 70073723
(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
CID 11684473
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide
CID 69273788
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid (CID 67858747) is 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid is NN=Cc1ccc(CCCCC(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1.
What is the InChIKey of 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is VRMANWQCLYNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c28-29-19-21-15-13-20(14-16-21)7-4-5-12-26(31)30-25(27(32)33)18-22-8-6-11-24(17-22)34-23-9-2-1-3-10-23/h1-3,6,8-11,13-17,19,25H,4-5,7,12,18,28H2,(H,30,31)(H,32,33).
What are the key properties of 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid?
2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 67858747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).